2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

C15H21N5O3S — CID 7728787

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)c(OC)c1
InChIInChI=1S/C15H21N5O3S/c1-9(2)14-18-19-15(20(14)16)24-8-13(21)17-11-6-5-10(22-3)7-12(11)23-4/h5-7,9H,8,16H2,1-4H3,(H,17,21)
InChIKeyADLHVKWBYAOGKV-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.86
Rot. Bonds7

About 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 7728787) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID7728787
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)c(OC)c1
InChIInChI=1S/C15H21N5O3S/c1-9(2)14-18-19-15(20(14)16)24-8-13(21)17-11-6-5-10(22-3)7-12(11)23-4/h5-7,9H,8,16H2,1-4H3,(H,17,21)
InChIKeyADLHVKWBYAOGKV-UHFFFAOYSA-N
XLogP1.86
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451361
N-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212551
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306769
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 7746436
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17268160
N-(2,4-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500260
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17076984
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 19638338
N-(2,4-dimethoxyphenyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175422
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 7728787) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)c(OC)c1.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is ADLHVKWBYAOGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-9(2)14-18-19-15(20(14)16)24-8-13(21)17-11-6-5-10(22-3)7-12(11)23-4/h5-7,9H,8,16H2,1-4H3,(H,17,21).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 351.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 7728787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).